CID 3072346

Benzoic acid, 2-((1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)amino)-

Structural Information

Molecular Formula
C16H13N5O7
SMILES
CN1C2=C(C(=O)C(=C(N2)NC3=CC=CC=C3C(=O)O)[N+](=O)[O-])C(=O)N(C1=O)C
InChI
InChI=1S/C16H13N5O7/c1-19-13-9(14(23)20(2)16(19)26)11(22)10(21(27)28)12(18-13)17-8-6-4-3-5-7(8)15(24)25/h3-6H,1-2H3,(H,24,25)(H2,17,18,22)
InChIKey
IPJPRNSMESBVDE-UHFFFAOYSA-N
Compound name
2-[(1,3-dimethyl-6-nitro-2,4,5-trioxo-8H-pyrido[2,3-d]pyrimidin-7-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.0815 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.08878 182.8
[M+Na]+ 410.07072 192.1
[M-H]- 386.07422 186.0
[M+NH4]+ 405.11532 188.7
[M+K]+ 426.04466 183.2
[M+H-H2O]+ 370.07876 177.4
[M+HCOO]- 432.07970 201.1
[M+CH3COO]- 446.09535 214.5
[M+Na-2H]- 408.05617 189.1
[M]+ 387.08095 183.4
[M]- 387.08205 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.